1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

C26H29F2N7O3 — CID 66729226

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCO)c3)c2)c(F)c1F
InChIInChI=1S/C26H29F2N7O3/c1-26(2,3)21-13-22(34(4)33-21)32-25(37)31-18-6-7-20(24(28)23(18)27)38-17-8-9-29-19(12-17)16-14-30-35(15-16)10-5-11-36/h6-9,12-15,36H,5,10-11H2,1-4H3,(H2,31,32,37)
InChIKeyLZNCZBGTPRMKJS-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.07
Rot. Bonds8

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729226) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID66729226
Molecular FormulaC26H29F2N7O3
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCO)c3)c2)c(F)c1F
InChIInChI=1S/C26H29F2N7O3/c1-26(2,3)21-13-22(34(4)33-21)32-25(37)31-18-6-7-20(24(28)23(18)27)38-17-8-9-29-19(12-17)16-14-30-35(15-16)10-5-11-36/h6-9,12-15,36H,5,10-11H2,1-4H3,(H2,31,32,37)
InChIKeyLZNCZBGTPRMKJS-UHFFFAOYSA-N
XLogP5.07
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (CID 66729226) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCO)c3)c2)c(F)c1F.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is LZNCZBGTPRMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-26(2,3)21-13-22(34(4)33-21)32-25(37)31-18-6-7-20(24(28)23(18)27)38-17-8-9-29-19(12-17)16-14-30-35(15-16)10-5-11-36/h6-9,12-15,36H,5,10-11H2,1-4H3,(H2,31,32,37).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 525.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2,3-difluoro-4-[[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).